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BDBM50380994

E3L054542

Internal ID: BDB054542

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB054542/BDB054542.sdf

Basic Properties

Compound ID

E3L054542

Internal ID

BDB054542

Molecular formula

C30H38BrN3O5

Molecular weight

600.554000

Exact mass

599.199483

XLogP

4.5465

TPSA

105.8500

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

39 / 4

Activity summary

IC50 unknown 0.26000000 nM
2 activity record(s) imported

InChIKey

FMQCDKUHURZNPN-AQDMSIBGSA-N

SMILES

COC[C@H](C)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2noc(-c3ccccc3CCNC(C)=O)c2Br)cc1

Aliases

BDBM50380994 (preferred) N-[2-[2-[4-bromo-3-[(3R,4R)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methyl-propoxy]methyl]phenyl]-3-piperidyl]isoxazol-5-yl]phenyl]ethyl]acetamide (source_name) BDBM50380994 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P00797	REN Renin	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50380994	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50380994	Open	-	10.1016/j.bmcl.2012.03.014 PMID: 22450130
PubChem	CID58083336	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC[C@H](C)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2noc(-c3ccccc3CCNC(C)=O)c2Br)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054542/BDB054542.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054542/BDB054542.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054542/BDB054542.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054542/BDB054542.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054542/BDB054542.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50380994	IC50	0.67 nM	Very high	DOI: 10.1016/j.bmcl.2012.03.014 PMID: 22450130	1
Renin P00797 E3 ligase component	BindingDB:BDBM50380994	IC50	0.26 nM	Very high	DOI: 10.1016/j.bmcl.2012.03.014 PMID: 22450130	1